V. Mamitha, S. Lincy Mary Ponmani, S. C. Vella Durai
{"title":"Crystal Structure, Thermal Stability, Supercapacitor, and Nonlinear Optical Behavior in β-Alanine Sodium Nitrate Crystals","authors":"V. Mamitha, S. Lincy Mary Ponmani, S. C. Vella Durai","doi":"10.1002/crat.70095","DOIUrl":"10.1002/crat.70095","url":null,"abstract":"<div>\u0000 \u0000 <p>β-Alanine sodium nitrate mixed single crystals were successfully grown using the slow evaporation solution growth technique and systematically examined for multifunctional applications. Single-crystal X-ray diffraction analysis confirmed the crystalline nature, phase purity, and good structural perfection of the grown crystals. FTIR spectroscopy was used to identify the characteristic vibrational frequencies corresponding to the functional groups present in the crystal lattice. The elemental composition and chemical purity were validated through Energy Dispersive X-ray Analysis (EDAX). Scanning electron microscopy revealed well-defined crystalline morphology with smooth facets and uniform distribution, indicating high crystal quality and the absence of significant surface defects. Optical properties were investigated using UV–Vis–NIR spectroscopy, and the optical band gap was determined. The observed wide band gap confirms the suitability of the material for optoelectronic device applications. Thermal stability was assessed by thermogravimetric analysis (TGA) and differential thermal analysis (DTA), showing stability up to 150°C. Electrochemical studies demonstrated high specific capacitance with stable charge–discharge behavior. Third-order nonlinear optical parameters (χ3, n2, and β), determined using the Z-scan technique, revealed a strong nonlinear response and effective optical limiting behavior, highlighting the potential of β-alanine sodium nitrate crystals for optoelectronic, energy storage, and nonlinear photonic applications.</p>\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147668262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Issue Information: Crystal Research and Technology 4'2026","authors":"","doi":"10.1002/crat.70098","DOIUrl":"10.1002/crat.70098","url":null,"abstract":"","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/crat.70098","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147668998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Temperature-Modulated Nanoarchitectonics on the Electrochemical Performance of High Energy Supercapacitor Electrodes Derived From Mango Seeds","authors":"Gokulapriya Baskar, Gokul Jayavel, Suji Saravanan, Selvapandiyan Marimuthu","doi":"10.1002/crat.70094","DOIUrl":"10.1002/crat.70094","url":null,"abstract":"<div>\u0000 \u0000 <p>Biomass-derived activated carbon are emerging as a sustainable electrode for high-performance supercapacitors. Mango seed-derived activated carbon was synthesized using chemical activation with H<sub>3</sub>PO<sub>4</sub> as an activating agent. Brunauer Emmett Teller (BET) analysis of MSAC@800 revealed a high specific surface area of 818 m<sup>2</sup>/g, providing abundant active sites for ion adsorption. XRD and Raman analyses confirmed that the activated carbon is partially graphitized structure, which improves the electrical conductivity. FE—SEM showed a well-developed porous structure that facilitates efficient ion transport. Fourier Transform Infrared (FTIR) analysis confirmed the presence of a functional group that enhances the electrochemical performance. MSAC@800 electrode exhibited a specific capacitance of 336.94 ± 0.16 F/g and an energy density of 46.76 ± 0.09 Wh/kg at a current density of 2 A/g. The capacitive-controlled contribution reached 85 %, this enhancing the overall capacitance and energy storage. This study demonstrates that mango seed-derived activated carbon is a cost-effective and high-performance electrode material for supercapacitor applications.</p>\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147669000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Influence of Y2O3 Addition on the Microstructure and Mechanical Properties of Additive Manufactured Ti6Al4V","authors":"Jinyu Zhu, Yangping Dong, Huihua Zhang, Renyi Lu, Wentian Zhao, Shuming Zhao, Pengwei Yang, Guang Yang, Lei Cao, Xin Zhang, Qun Zhang, Liang Zhong","doi":"10.1002/crat.70091","DOIUrl":"10.1002/crat.70091","url":null,"abstract":"<div>\u0000 \u0000 <p>Laser powder bed fusion (LPBF)-fabricated Ti6A4V alloys often suffer from insufficient comprehensive mechanical properties and pronounced anisotropy. In contrast, the introduction of rare earth elements offers a promising approach to performance optimization. In this study, Ti6Al4V-<i>x</i>Y<sub>2</sub>O<sub>3</sub> alloys were produced by incorporating different mass fractions of Y<sub>2</sub>O<sub>3</sub> particles into Ti6Al4V powder, followed by LPBF processing, and their microstructural characteristics and mechanical properties were systematically investigated. The results show that the addition of 0.2 wt.% Y<sub>2</sub>O<sub>3</sub> induces significant grain refinement, reducing the β grain size from 92.3 to 60.4 µm and the α′ martensitic lath size from 10.4 to 8.6 µm. At this composition, the alloy achieves an optimal combination of mechanical properties, with the yield strength increased from 1126 to 1208 MPa and the ultimate tensile strength from 1259 to 1331 MPa. This study provides new insights and experimental evidence for tailoring the microstructure and enhancing the mechanical performance of LPBF-processed titanium alloys via rare-earth oxide modification.</p>\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147668866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Crystal Structure Prediction of a Low-Symmetry Molecular Crystal (P1, Z = Z′ = 1) Using Periodic DFT and Cubic Starting Cells: A Case Study on 1-{4-[(prop-2-yn-1-yl)oxy]phenyl}ethan-1-one","authors":"Łukasz Szeleszczuk, Dariusz Maciej Pisklak","doi":"10.1002/crat.70093","DOIUrl":"10.1002/crat.70093","url":null,"abstract":"<div>\u0000 \u0000 <p>Predicting the crystal structure of low-symmetry molecular crystals without experimental input is a challenging task, especially for systems with space group <i>P1</i> and a single molecule in the unit cell (<i>Z</i> = <i>Z′</i> = 1). In this study, we explore a simple yet effective crystal structure prediction (CSP) strategy using periodic density functional theory (DFT) with the PBE functional and three dispersion corrections—Tkatchenko–Scheffler (TS), Many-Body Dispersion (MBD<sup>*</sup>), and DFT-D4. As a case study, we investigate 1-{4-[(prop-2-yn-1-yl)oxy]phenyl}ethan-1-one, a molecule with four conformations and an experimental crystal structure (CCDC refcode ZOWZAP). Each conformation was placed in a cubic unit cell with varying initial edge lengths and fully optimized in CASTEP using the LBFGS minimizer, allowing simultaneous relaxation of lattice parameters and atomic coordinates. Results show that the choice of dispersion correction and initial cell dimensions critically influences prediction success. The DFT-D4 method provided the closest agreement with the experimental structure, correctly identifying the experimentally observed conformation as the lowest-energy arrangement in most cases. The study highlights the feasibility of a minimal-input CSP workflow for <i>P1</i>, <i>Z</i> = <i>Z′</i> = 1 molecular crystals, offering a reproducible approach for systems where experimental diffraction data are unavailable or challenging to obtain.</p>\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147668999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Alexandar Antonysamy, Sahaya Infant Lasalle Britto, Muthu Senthil Pandian, Johnson Irudayaraj, Renuka Navaneethan, Shabbir Muhammad
{"title":"Structural, Optical, and Electrical Studies of Maleic Acid Single Crystals for Nonlinear Optical Applications","authors":"Alexandar Antonysamy, Sahaya Infant Lasalle Britto, Muthu Senthil Pandian, Johnson Irudayaraj, Renuka Navaneethan, Shabbir Muhammad","doi":"10.1002/crat.70090","DOIUrl":"10.1002/crat.70090","url":null,"abstract":"<div>\u0000 \u0000 <p>Single crystals of maleic acid (MA) were synthesized and thoroughly characterized to evaluate their structural and various technical characterizations. The nucleation and growth behavior were monitored and recorded via optical microscopy for a better understanding of the crystallization process. PXRD established the crystalline phase and purity of the material, while FTIR spectrographic analysis revealed the existence of functional assemblies, offering insight into molecular interactions within the crystal lattice. UV–vis NIR spectral examination demonstrated good optical transparency, suggesting the crystal's potential for optoelectronic applications. Dielectric measurements provided information on the dielectric constant and loss, which are important for its integration into electronic devices. The photoconductivity study revealed a photo-responsive electrical behavior, and impedance spectroscopy offered valuable data on the charge transport dynamics. Additionally, electrochemical analysis was performed to examine the crystal's stability and reactivity. Importantly, Z-scan measurements confirmed the presence of significant third-order NLO behavior, underscoring its use in advanced photonic and laser-based systems. Overall, these comprehensive characterizations highlight the versatility of maleic acid single crystals for a wide range of NLO and functional device applications.</p>\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147668835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Effect of Fe2+, Zn2+, and Ca2+ on the Solvent-Mediated Phase Transformation of Glycine","authors":"Sevgi Polat, Ayşe Öykü Yıldız, Perviz Sayan","doi":"10.1002/crat.70089","DOIUrl":"10.1002/crat.70089","url":null,"abstract":"<div>\u0000 \u0000 <p>This study investigated the effects of iron, zinc, and calcium ions (Fe<sup>2</sup><sup>+</sup>, Zn<sup>2</sup><sup>+</sup>, and Ca<sup>2</sup><sup>+</sup>, respectively) on the solvent-mediated polymorphic transformation of glycine and subsequent crystal properties. The transformation from β- into α-glycine was monitored in real time using ultrasonic velocity measurements and revealed that these metal ions delayed the transformation in a concentration-dependent manner, with Fe<sup>2</sup><sup>+</sup> showing the strongest delay. x-ray diffraction and microscopy analyses confirmed the complete transformation into α-glycine, with significant morphology changes induced by the additives. Scanning electron microscopy and image-based analyses showed that Fe<sup>2</sup><sup>+</sup> led to compact, agglomerated crystals with irregular shapes, while Zn<sup>2</sup><sup>+</sup> and Ca<sup>2</sup><sup>+</sup> caused moderate thickening of the rod-like α-glycine crystals. Zeta potential measurements demonstrated metal ion adsorption on crystal surfaces, reducing surface charge and promoting agglomeration, particularly in the Fe<sup>2</sup><sup>+</sup> system. Filtration tests revealed a sharp increase in specific cake resistance with Fe<sup>2</sup><sup>+</sup>, while Zn<sup>2</sup><sup>+</sup> and Ca<sup>2</sup><sup>+</sup> improved filtration performance. Thermogravimetric analysis and <i>in-situ</i> Fourier transform infrared spectroscopy analyses confirmed a consistent two-step thermal degradation pattern across all samples, with minor variations in decomposition temperatures and evolved gas profiles.</p>\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147668997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mohammed Ouledali, Rabie Mezouar, Dejan Zagorac, Nadhira Bioud, Salah Daoud, Hamza Abbassa
{"title":"Structural, Mechanical, Electronic, Optical, and Vibrational Properties of NiThSn: DFT Prediction","authors":"Mohammed Ouledali, Rabie Mezouar, Dejan Zagorac, Nadhira Bioud, Salah Daoud, Hamza Abbassa","doi":"10.1002/crat.70092","DOIUrl":"https://doi.org/10.1002/crat.70092","url":null,"abstract":"<div>\u0000 \u0000 <p>The present contribution aims to study the structural, mechanical, dynamic, electronic, optical, and vibrational properties of the NiThSn half-Heusler compound. We used the density functional theory (DFT) as implemented in the Wien2k software. Our data on the elastic constants indicate that the NiThSn compound is mechanically stable with a small elastic anisotropy. The derived electronic energy band structure reveals that the NiThSn half-Heusler compound exhibits semiconductor properties with small indirect band gap, with energies of ∼0.325 eV using the TB-mBJ functional and 0.294 eV using the PBE-GGA functional, respectively. Furthermore, we interpreted the optical properties, including both real and imaginary parts of the dielectric function as well as the absorption coefficient in the energy range from 0 to 14 eV. The phonon dispersion curve confirms the presence of dynamical stability of the NiThSn compound, with a band gap of ∼0.5 THz between the optical and acoustic branches regions. To the authors' knowledge, no data have been found in the literature on the electronic and optical properties of the NiThSn half-Heusler compound.</p>\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147568039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Sulfamethazine-Gentisic Acid Cocrystal with Enhanced Solubility: A Foundation for Topical Skin Drug Delivery Development","authors":"Xiao-Chen Sun, Xin-Ru Zhu, Roudaina Elmidaoui, Zhen Wang, Tong-Tong Zhang, Han-Wen Zhang, Yu-Wei Song, Jin-Long Zhao, Zhi-Yi Sun","doi":"10.1002/crat.70077","DOIUrl":"https://doi.org/10.1002/crat.70077","url":null,"abstract":"<div>\u0000 \u0000 <p>Bacterial infections remain a global health challenge, exacerbated by the rise of antibiotic resistance and the poor physicochemical properties of many antimicrobial agents. Herein, a novel sulfamethazine (SMT)-gentisic acid (GA) cocrystal was reported, designed and synthesized via liquid-assisted grinding and solvent evaporation, leveraging crystal engineering to address SMT's low solubility. Single-crystal X-ray diffraction analysis confirmed the formation of a heterosynthon network via N-H···O and O-H···N hydrogen bonds, constructing a two-dimensional planar structure that extends into a 3D lattice. Spectroscopic and powder X-ray diffraction analyses validated the cocrystal's structural features, while Hirshfeld surface and density functional theory calculations revealed enhanced intermolecular interactions and reduced energy gaps compared to pure SMT, indicating improved reactivity. Functional characterization showed that the SMT-GA cocrystal exhibited higher solubility and dissolution rates in pH 4.0/6.8 buffers, attributed to the polar GA moiety modulating lattice polarity and disrupting SMT's hydrophobic aggregation. Antimicrobial evaluations revealed a significant reduction in minimum inhibitory concentration against <i>E. coli</i> and <i>B. subtilis</i>. The synergistic antibacterial effect was further confirmed by larger inhibition zones against <i>E. coli</i> and <i>B. subtilis</i>.</p>\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147568040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Gi Uk Lee, Min Kyu Kang, Ye Jin Choi, Gyeong Jun Song, Na Kyeong Kim, Mi Seon Park, Kwang Hee Jung, Jung Gon Kim, Won Jae Lee
{"title":"Optimized Adhesives for Stable Seed Adhesion in High-Quality SiC Growth via PVT","authors":"Gi Uk Lee, Min Kyu Kang, Ye Jin Choi, Gyeong Jun Song, Na Kyeong Kim, Mi Seon Park, Kwang Hee Jung, Jung Gon Kim, Won Jae Lee","doi":"10.1002/crat.70088","DOIUrl":"https://doi.org/10.1002/crat.70088","url":null,"abstract":"<div>\u0000 \u0000 <p>The stability of seed adhesion and the choice of adhesive materials significantly influence the quality and size of SiC crystals grown by the Physical Vapor Transport (PVT) method. We investigated two adhesive types of polymer-based and carbon-based comprehensively characterizing their physical properties and adhesion stability. X-ray photoelectron spectroscopy (XPS) and Raman scattering revealed that the polymer-based adhesive possessed a higher sp<sup>3</sup> bonding fraction (34%) and greater amorphous carbon content (0.75) than the carbon-based counterpart (19% and 0.52%, respectively). Two-inch SiC ingots grown using seeds adhered with the polymer-based adhesive exhibited superior crystallinity, demonstrated by rocking curve full width at half maximum (FWHM) of 27 arcsec and folded transverse optic (FTO) band width of 4.7 cm<sup>−1</sup>, compared to 115 arcsec and 5.3 cm<sup>−1</sup> for the carbon-based adhesive samples. In addition, defect densities were reduced by an order of magnitude, as confirmed by molten KOH etching. These findings underscore the critical role of adhesion stability, associated with higher sp<sup>3</sup> bonding and amorphous carbon content, in enabling the growth of high-quality SiC crystals via the PVT method.</p>\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 3","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147566748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}